Geometry & MOs

Info

ID:	393436
PubChem CID:	135020594
Reduced:	SF2N3O4H15C20 (1)
Stoich.:	AB2C3D4E15F20 (1)
Weight, g/mol:	450.269142
ΔH_f, kcal/mol:	-125.07
Dipole, Da:	2.5
IP(EA), eV:	-9.36(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[(1R,2R)-2-aminocyclohexyl]-3-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]thiourea

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)C2=NC3=C(C=C2)C(=O)C=C(N3C4=C(C=C(C=C4)F)F)S(=O)(=O)C

DOS

IR

Vibrations